3-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-{4-[(trifluoromethyl)sulfanyl]phenyl}urea

• ChemBase编号: 722899
• 分子式: C16H21F3N4OS
• 平均质量: 374.4243496
• 单一同位素质量: 374.13881697
• SMILES: N12[C@@H](C[C@H](NC(=O)Nc3ccc(SC(F)(F)F)cc3)C1)CN(CC2)C
• Canonical SMILES: CN1CCN2[C@H](C1)C[C@@H](C2)NC(=O)Nc1ccc(cc1)SC(F)(F)F
• InChI: InChI=1S/C16H21F3N4OS/c1-22-6-7-23-9-12(8-13(23)10-22)21-15(24)20-11-2-4-14(5-3-11)25-16(17,18)19/h2-5,12-13H,6-10H2,1H3,(H2,20,21,24)/t12-,13-/m0/s1
• InChIKey: SQVYDCVWWQQLQX-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(7S,8aS)-2-methyl-octahydropyrrolo[1,2-a]piperazin-7-yl]-1-{4-[(trifluoromethyl)sulfanyl]phenyl}urea
• IUPAC传统名: 3-[(7S,8aS)-2-methyl-hexahydro-1H-pyrrolo[1,2-a]piperazin-7-yl]-1-{4-[(trifluoromethyl)sulfanyl]phenyl}urea
• 别名: N-[(7S,8aS)-2-methyloctahydropyrrolo[1,2-a]pyrazin-7-yl]-N'-{4-[(trifluoromethyl)thio]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.175091
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.10600255
• LogD (pH = 7.4): 1.5909448
• Log P: 2.943546
• 摩尔折射率: 93.7859 cm^3
• 极化性: 34.987637 Å^3
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.63
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 4